2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole

C16H13Cl2IN2 — CID 107607281

IUPAC2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2-c1ccc(I)cc1Cl
InChIInChI=1S/C16H13Cl2IN2/c1-9-3-5-15-13(7-9)20-16(10(2)17)21(15)14-6-4-11(19)8-12(14)18/h3-8,10H,1-2H3
InChIKeySMSQRAQOBISWPT-UHFFFAOYSA-N
MW431.10 g/mol
LogP5.89
Rot. Bonds2

About 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole

2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole (PubChem CID 107607281) has the molecular formula C16H13Cl2IN2 and a molecular weight of 431.10 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole
PubChem CID107607281
Molecular FormulaC16H13Cl2IN2
Molecular Weight431.10 g/mol
Exact Mass429.95
IUPAC Name2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2-c1ccc(I)cc1Cl
InChIInChI=1S/C16H13Cl2IN2/c1-9-3-5-15-13(7-9)20-16(10(2)17)21(15)14-6-4-11(19)8-12(14)18/h3-8,10H,1-2H3
InChIKeySMSQRAQOBISWPT-UHFFFAOYSA-N
XLogP5.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.10
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-1-(2-chlorophenyl)-5-iodobenzimidazole
CID 66081230
2-(1-chloroethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43666807
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 81280966
1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 107637661
2-(1-chloroethyl)-1-(2-chloro-5-methylphenyl)-5-fluorobenzimidazole
CID 107637877
5-bromo-2-(1-chloroethyl)-1-(2,4-dichlorophenyl)benzimidazole
CID 43667284
1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107614194
1-(2-bromo-5-methylphenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 82747136
2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole
CID 107463995
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
1-(2-bromo-5-fluorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107638114
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole (CID 107607281) is 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2-c1ccc(I)cc1Cl.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole?
The InChIKey is SMSQRAQOBISWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IN2/c1-9-3-5-15-13(7-9)20-16(10(2)17)21(15)14-6-4-11(19)8-12(14)18/h3-8,10H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole?
2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole has a molecular weight of 431.10 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole is sourced from PubChem (CID 107607281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).